4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile

C23H23N9O — CID 118142172

IUPAC4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1cnc2c(c1)nnn2C
InChIInChI=1S/C23H23N9O/c1-31-21-18(29-30-31)11-16(13-26-21)19-20(15-5-3-14(12-24)4-6-15)27-23(28-22(19)33-2)32-9-7-17(25)8-10-32/h3-6,11,13,17H,7-10,25H2,1-2H3
InChIKeyOXQGUPVTQJEINH-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.30
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 118142172) has the molecular formula C23H23N9O and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile
PubChem CID118142172
Molecular FormulaC23H23N9O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1cnc2c(c1)nnn2C
InChIInChI=1S/C23H23N9O/c1-31-21-18(29-30-31)11-16(13-26-21)19-20(15-5-3-14(12-24)4-6-15)27-23(28-22(19)33-2)32-9-7-17(25)8-10-32/h3-6,11,13,17H,7-10,25H2,1-2H3
InChIKeyOXQGUPVTQJEINH-UHFFFAOYSA-N
XLogP2.30
TPSA131.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile (CID 118142172) is 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile is COc1nc(N2CCC(N)CC2)nc(-c2ccc(C#N)cc2)c1-c1cnc2c(c1)nnn2C.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is OXQGUPVTQJEINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O/c1-31-21-18(29-30-31)11-16(13-26-21)19-20(15-5-3-14(12-24)4-6-15)27-23(28-22(19)33-2)32-9-7-17(25)8-10-32/h3-6,11,13,17H,7-10,25H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 441.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118142172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).